5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-3-(phenoxymethyl)-1,2,4-oxadiazole

• ChemBase编号: 404347
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: n1c(onc1COc1ccccc1)CN1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C16H21N3O3/c1-20-11-13-7-8-19(9-13)10-16-17-15(18-22-16)12-21-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3
• InChIKey: BDUPGDYWXOAIDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-3-(phenoxymethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-3-(phenoxymethyl)-1,2,4-oxadiazole
• 别名: 5-{[3-(methoxymethyl)-1-pyrrolidinyl]methyl}-3-(phenoxymethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.11909032
• LogD (pH = 7.4): 1.6321929
• Log P: 1.8597353
• 摩尔折射率: 83.724 cm^3
• 极化性: 31.941702 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.76
• LOG S: -1.07
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6